2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol

• ChemBase ID: 131520
• Molecular Formular: C12H16O6
• Molecular Mass: 256.25184
• Monoisotopic Mass: 256.09468823
• SMILES: c1ccc(cc1)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccccc2)C(C(C1O)O)O
• InChI: InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2
• InChIKey: NEZJDVYDSZTRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
• IUPAC Traditional name: β-D-glucopyranoside, phenyl
• Synonyms: Phenyl α-D-glucoside; Phenyl α-D-glucopyranoside

Database IDs

• CAS Number: 4630-62-0
• MDL Number: MFCD00006594
• PubChem SID: 162225798
• PubChem CID: 313297

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.59838766
• LogD (pH = 7.4): -0.59839445
• Log P: -0.5983876
• Molar Refractivity: 60.1833 cm^3
• Polarizability: 24.608507 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter